Gaussian 09 GINC-KIMIK2069 CBGUSER 000217661 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,14,15,12,13,7,8,9,10,11,4,2,5,3,6,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s1s3s5;s2;s2;s3s7;s3s8;;s5;s5;s11s12;s11s13;s4;s4;s11;s16;s17;s19s20;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22472.inp" -scrdir="/scratch/" chk=000217661.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 20 20 21 6 4 7 8 6 9 10 16 17 6 12 13 9 22 10 23 24 25 14 15 18 14 26 15 27 28 29 19 30 20 31 32 33 34 21 35 21 36 37 1.2149 1.4804 1.4048 1.4042 1.4975 1.4016 1.4025 1.4038 1.4038 1.492 1.4018 1.405 1.3955 1.0893 1.3956 1.0895 1.0913 1.0927 1.4048 1.406 1.4929 1.3953 1.0917 1.3935 1.0935 1.088 1.0883 1.3972 1.0888 1.3972 1.0893 1.0997 1.0979 1.1007 1.3987 1.0889 1.3987 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 7 6 6 9 2 2 16 6 6 12 1 1 3 2 2 9 2 2 10 3 3 7 3 3 8 14 14 15 5 5 14 5 5 15 11 11 12 11 11 13 4 4 19 4 4 20 11 11 11 32 32 33 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 9 10 10 16 17 17 12 13 13 3 5 5 9 22 22 10 23 23 7 24 24 8 25 25 15 18 18 14 26 26 15 27 27 12 28 28 13 29 29 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 21 36 36 20 37 37 120.0909 120.1214 119.7873 121.225 118.8147 119.9262 120.1287 120.07 119.8013 121.8165 118.5701 119.5837 120.9102 121.3853 117.7045 120.0954 119.8266 120.0754 120.0161 119.9246 120.0593 120.0504 120.0292 119.9186 120.1166 119.5165 120.3655 119.5189 120.6582 119.8213 120.2247 120.043 119.7303 120.2929 119.2523 120.4542 120.2302 120.0353 119.7342 120.1387 119.9733 119.8864 119.9495 119.9338 120.1154 119.9492 119.9159 120.1335 111.5872 112.9751 110.9667 106.997 107.0125 106.9794 120.1864 119.8488 119.9649 120.1873 119.8361 119.9766 119.9258 120.0406 120.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 7 7 8 8 4 4 8 8 4 4 7 7 9 9 10 10 6 6 10 10 6 6 9 9 2 2 17 17 2 2 16 16 12 12 13 13 6 6 13 13 6 6 12 12 2 2 22 22 2 2 23 23 15 15 18 18 14 14 18 18 14 14 14 15 15 15 5 5 26 26 5 5 27 27 4 4 30 30 4 4 31 31 16 16 35 35 17 17 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 6 6 6 6 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 17 16 17 9 22 9 22 10 23 10 23 1 5 1 5 7 24 7 24 8 25 8 25 19 30 19 30 20 31 20 31 1 3 1 3 14 26 14 26 15 27 15 27 3 24 3 24 3 25 3 25 12 28 12 28 13 29 13 29 32 33 34 32 33 34 11 28 11 28 11 29 11 29 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -57.4214 122.5692 122.8029 -57.2065 179.8566 -0.7252 -0.3669 179.0513 179.81 -0.1628 0.0336 -179.9392 -138.926 41.0013 38.9487 -141.124 178.6022 -0.9051 0.7508 -178.7565 -178.988 0.575 -1.085 178.4779 -179.884 -0.2951 0.1253 179.7142 -179.8948 -0.322 0.0959 179.6686 -148.1313 31.9418 29.8775 -150.0495 178.8023 -0.6801 0.8132 -178.6692 -179.3194 0.3819 -1.2651 178.4363 -0.0262 179.4817 -179.4429 0.0649 0.6918 -178.8674 -179.3355 1.1053 -0.4728 179.3248 179.9808 -0.2215 0.0223 -179.5231 179.5725 0.0271 -127.9634 -7.3524 112.7893 52.4916 173.1026 -66.7558 0.0522 -179.746 179.5362 -0.262 0.8485 -179.6058 -178.8493 0.6964 -0.2264 179.7719 -179.8146 0.1837 -0.217 179.7824 -179.7888 0.2106 0.1059 -179.8931 -179.8924 0.1086 0.1165 -179.8845 -179.8829 0.1161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 202 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10398 LenP2D= 33271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.71D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00655 0.00859 0.00892 0.01543 0.01680 0.01710 0.01736 0.01753 0.01909 0.02026 0.02043 0.02045 0.02057 0.02062 0.02072 0.02077 0.02087 0.02089 0.02094 0.02099 0.02101 0.02103 0.02106 0.02111 0.02112 0.02112 0.02116 0.02118 0.02120 0.02179 0.02984 0.04462 0.07166 0.07285 0.15007 0.15774 0.15981 0.15990 0.15992 0.15994 0.15996 0.15999 0.16000 0.16000 0.16000 0.16005 0.16007 0.16018 0.16054 0.16093 0.21905 0.21997 0.22001 0.22018 0.22636 0.22822 0.22992 0.23746 0.24237 0.24637 0.24928 0.24990 0.25000 0.25092 0.25217 0.29247 0.32903 0.33395 0.33616 0.33733 0.33938 0.34418 0.34474 0.34522 0.34648 0.34852 0.34880 0.34895 0.34933 0.34937 0.34966 0.35005 0.35034 0.35061 0.35680 0.38189 0.41438 0.41537 0.41606 0.41612 0.41907 0.42278 0.44810 0.44830 0.44973 0.45099 0.45212 0.45505 0.45640 0.45891 0.45947 0.46161 0.46404 0.50252 0.80268 RFO step: Lambda=-4.08487086D-07. 1 2 0.00125497 0.00000081 0.00000055 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.40822 2.81637 2.68875 2.69310 2.83884 2.68583 2.68554 2.68891 2.68899 2.83660 2.68358 2.68755 2.66133 2.07021 2.65413 2.07008 2.06888 2.06911 2.67970 2.68878 2.86758 2.66779 2.06921 2.65558 2.06948 2.07202 2.07282 2.66591 2.07068 2.66594 2.07052 2.08942 2.08472 2.09144 2.67266 2.07057 2.67273 2.07049 2.07024 2.11323 2.11402 2.05590 2.15006 2.06429 2.06674 2.11058 2.11096 2.06165 2.14956 2.06276 2.06888 2.08570 2.08999 2.10749 2.11572 2.08599 2.08076 2.11369 2.08560 2.08357 2.10490 2.09200 2.08525 2.10908 2.06309 2.11101 2.06090 2.11586 2.10633 2.10213 2.09352 2.08690 2.10700 2.06238 2.11379 2.11487 2.08283 2.08547 2.11231 2.08252 2.08834 2.11151 2.08659 2.08459 2.11106 2.08732 2.08428 1.94265 1.94877 1.93766 1.88487 1.86661 1.87986 2.09879 2.08978 2.09457 2.09920 2.08938 2.09457 2.08416 2.09958 2.09944 -0.56969 2.57181 2.58020 -0.56149 3.13279 -0.04976 -0.01683 3.08380 3.13400 -0.03520 0.00044 3.11442 -2.62296 0.51860 0.44793 -2.69370 3.08006 -0.01244 0.00926 -3.08324 -3.09991 0.04501 -0.02558 3.11934 3.14116 -0.03439 -0.00033 3.10730 -3.14087 -0.03448 0.00062 3.10702 -2.63366 0.50797 0.43926 -2.70230 3.08252 -0.02074 0.00983 -3.09342 -3.09998 0.03625 -0.02383 3.11240 0.01202 3.10471 -3.08873 0.00396 0.02095 -3.12406 -3.09306 0.04512 -0.01324 3.12167 -3.13995 -0.00504 -0.00083 -3.13722 3.12597 -0.01042 -2.23578 -0.12790 1.97017 0.92108 3.02896 -1.15616 0.00872 -3.12618 3.11212 -0.02278 0.01955 -3.12726 -3.11652 0.01986 -0.00010 3.13158 -3.10777 0.02390 -0.00048 3.13111 -3.10694 0.02465 0.00025 -3.14140 -3.13140 0.01013 0.00003 -3.14149 -3.13152 0.01013 -0.00036 -0.00006 0.00001 0.00001 0.00010 0.00006 0.00004 0.00000 0.00000 0.00017 0.00005 -0.00003 0.00004 0.00004 0.00003 0.00004 0.00001 0.00002 0.00004 0.00004 0.00003 0.00003 0.00000 0.00005 0.00001 0.00003 0.00003 0.00004 0.00005 0.00004 0.00004 0.00003 0.00004 0.00003 0.00006 0.00002 0.00006 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00008 0.00003 -0.00011 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00002 -0.00004 0.00002 0.00003 0.00005 -0.00007 0.00002 0.00006 -0.00007 -0.00003 -0.00012 0.00008 0.00004 0.00000 0.00005 0.00002 -0.00014 0.00012 0.00002 -0.00015 0.00013 -0.00009 0.00005 0.00005 -0.00048 -0.00043 -0.00059 -0.00054 0.00001 0.00001 0.00012 0.00012 0.00019 0.00037 0.00009 0.00026 -0.00158 -0.00147 -0.00170 -0.00158 -0.00032 -0.00021 -0.00021 -0.00009 0.00051 0.00011 0.00041 0.00001 0.00010 0.00025 0.00006 0.00020 -0.00005 0.00009 0.00000 0.00013 0.00092 0.00080 0.00057 0.00045 -0.00065 -0.00075 -0.00029 -0.00039 0.00058 0.00028 0.00025 -0.00006 -0.00006 -0.00017 -0.00006 -0.00017 -0.00036 0.00005 -0.00053 -0.00013 0.00011 -0.00005 -0.00012 -0.00028 -0.00015 -0.00022 0.00008 0.00001 0.00107 0.00101 0.00104 0.00083 0.00077 0.00080 0.00011 0.00027 0.00021 0.00037 -0.00003 0.00004 0.00028 0.00035 -0.00007 0.00000 -0.00022 -0.00015 -0.00003 0.00000 -0.00017 -0.00014 0.00003 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00003 2.40767 2.81618 2.68875 2.69309 2.83922 2.68595 2.68561 2.68887 2.68897 2.83722 2.68368 2.68745 2.66142 2.07031 2.65420 2.07019 2.06890 2.06916 2.67977 2.68884 2.86762 2.66785 2.06920 2.65569 2.06951 2.07209 2.07290 2.66599 2.07081 2.66603 2.07064 2.08950 2.08484 2.09152 2.67279 2.07064 2.67285 2.07055 2.07029 2.11327 2.11396 2.05594 2.15027 2.06411 2.06670 2.11057 2.11096 2.06165 2.14956 2.06261 2.06902 2.08604 2.09009 2.10706 2.11574 2.08607 2.08066 2.11368 2.08566 2.08353 2.10488 2.09214 2.08513 2.10911 2.06325 2.11083 2.06087 2.11590 2.10632 2.10203 2.09353 2.08700 2.10694 2.06263 2.11360 2.11491 2.08276 2.08549 2.11234 2.08248 2.08836 2.11153 2.08664 2.08452 2.11108 2.08737 2.08421 1.94261 1.94865 1.93774 1.88490 1.86661 1.87991 2.09882 2.08964 2.09469 2.09922 2.08923 2.09470 2.08407 2.09963 2.09949 -0.57016 2.57138 2.57961 -0.56204 3.13280 -0.04975 -0.01671 3.08392 3.13420 -0.03483 0.00052 3.11468 -2.62455 0.51712 0.44624 -2.69528 3.07973 -0.01265 0.00905 -3.08333 -3.09940 0.04512 -0.02517 3.11935 3.14126 -0.03414 -0.00028 3.10750 -3.14092 -0.03439 0.00062 3.10715 -2.63274 0.50877 0.43982 -2.70185 3.08187 -0.02149 0.00955 -3.09381 -3.09939 0.03653 -0.02358 3.11234 0.01196 3.10454 -3.08879 0.00379 0.02060 -3.12401 -3.09359 0.04499 -0.01313 3.12162 -3.14008 -0.00532 -0.00098 -3.13744 3.12605 -0.01041 -2.23471 -0.12689 1.97120 0.92191 3.02973 -1.15536 0.00883 -3.12591 3.11233 -0.02241 0.01952 -3.12722 -3.11624 0.02021 -0.00017 3.13157 -3.10799 0.02375 -0.00052 3.13111 -3.10711 0.02451 0.00028 -3.14136 -3.13143 0.01012 0.00006 -3.14149 -3.13154 0.01010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000037 0.005517 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.277481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 20 20 21 6 4 7 8 6 9 10 16 17 6 12 13 9 22 10 23 24 25 14 15 18 14 26 15 27 28 29 19 30 20 31 32 33 34 21 35 21 36 37 1.2744 1.4904 1.4228 1.4251 1.5023 1.4213 1.4211 1.4229 1.423 1.5011 1.4201 1.4222 1.4083 1.0955 1.4045 1.0954 1.0948 1.0949 1.418 1.4228 1.5175 1.4117 1.095 1.4053 1.0951 1.0965 1.0969 1.4107 1.0958 1.4108 1.0957 1.1057 1.1032 1.1067 1.4143 1.0957 1.4143 1.0957 1.0955 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 7 6 6 9 2 2 16 6 6 12 1 1 3 2 2 9 2 2 10 3 3 7 3 3 8 14 14 15 5 5 14 5 5 15 11 11 12 11 11 13 4 4 19 4 4 20 11 11 11 32 32 33 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 9 10 10 16 17 17 12 13 13 3 5 5 9 22 22 10 23 23 7 24 24 8 25 25 15 18 18 14 26 26 15 27 27 12 28 28 13 29 29 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 21 36 36 20 37 37 121.0793 121.1245 117.7945 123.1895 118.275 118.4154 120.927 120.949 118.124 123.1607 118.1874 118.5383 119.5019 119.7476 120.7505 121.2221 119.5184 119.2186 121.1056 119.4958 119.3798 120.6018 119.863 119.4759 120.8411 118.2064 120.9522 118.0808 121.2299 120.6837 120.4435 119.9496 119.5708 120.7224 118.1655 121.1114 121.1729 119.3372 119.4888 121.0267 119.3195 119.6532 120.9805 119.5528 119.4384 120.9547 119.5945 119.4205 111.3054 111.6564 111.0198 107.9949 106.949 107.7082 120.2521 119.7355 120.01 120.2751 119.7124 120.0099 119.4136 120.2973 120.2891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 7 7 8 8 4 4 8 8 4 4 7 7 9 9 10 10 6 6 10 10 6 6 9 9 2 2 17 17 2 2 16 16 12 12 13 13 6 6 13 13 6 6 12 12 2 2 22 22 2 2 23 23 15 15 18 18 14 14 18 18 14 14 14 15 15 15 5 5 26 26 5 5 27 27 4 4 30 30 4 4 31 31 16 16 35 35 17 17 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 6 6 6 6 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 17 16 17 9 22 9 22 10 23 10 23 1 5 1 5 7 24 7 24 8 25 8 25 19 30 19 30 20 31 20 31 1 3 1 3 14 26 14 26 15 27 15 27 3 24 3 24 3 25 3 25 12 28 12 28 13 29 13 29 32 33 34 32 33 34 11 28 11 28 11 29 11 29 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -32.6407 147.3537 147.8345 -32.1711 179.4956 -2.8513 -0.9643 176.6889 179.5651 -2.017 0.0252 178.443 -150.2846 29.7133 25.6646 -154.3375 176.4743 -0.7127 0.5304 -176.6565 -177.6119 2.5788 -1.4659 178.7248 179.9754 -1.9702 -0.0191 178.0352 -179.9588 -1.9753 0.0358 178.0192 -150.8974 29.1046 25.1675 -154.8304 176.6152 -1.1883 0.5633 -177.2402 -177.6157 2.0768 -1.3652 178.3273 0.6889 177.8867 -176.9711 0.2266 1.2006 -178.9953 -177.2191 2.585 -0.7589 178.8584 -179.9062 -0.2889 -0.0474 -179.7493 179.1048 -0.5972 -128.1007 -7.3282 112.8822 52.7741 173.5466 -66.243 0.4998 -179.1169 178.3116 -1.3051 1.12 -179.179 -178.5633 1.1377 -0.0057 179.4262 -178.0623 1.3696 -0.0276 179.3991 -178.0145 1.4122 0.0145 -179.9892 -179.4158 0.5805 0.002 -179.9943 -179.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 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10.951840 4.894765 6.369908 8.446558 9.720163 7.212723 8.676853 2.178166 4.539202 4.180960 3.334474 2.833857 11.164415 12.160394 1.105671 12.500041 13.397533 13.560364 8.605407 10.728154 6.326005 8.990832 5.455715 4.939723 3.605300 2.730810 10.385789 12.209847 0.000000 7.203199 9.236199 7.147872 10.466705 4.901643 6.387175 8.065926 9.377854 6.943605 8.442736 2.180658 4.078314 4.640476 2.670178 3.473881 10.537248 11.751528 1.103188 11.837546 12.930869 12.977242 8.189695 10.363774 6.114436 8.820129 4.755656 5.614010 2.416768 3.823893 9.676249 11.910013 1.786947 0.000000 6.875691 9.849155 7.406830 11.196949 4.886105 6.343471 8.796982 9.743537 7.527341 8.624633 2.175393 4.471942 4.229857 3.245363 2.918614 11.467135 12.382360 1.106740 12.825497 13.650394 13.861030 9.107058 10.668446 6.812589 8.790819 5.348808 5.011304 3.457345 2.894571 10.706193 12.391945 1.777876 1.784557 0.000000 9.719615 4.707004 7.370903 3.454365 9.442228 8.837628 5.085663 5.900508 6.453350 7.113627 11.206744 8.983069 10.774465 9.936924 11.569018 2.173501 3.915857 12.316616 1.095700 3.437327 2.179672 4.554896 6.041082 6.968237 8.043191 8.039881 11.265931 9.813803 12.600903 2.492858 5.011169 12.793521 12.044239 13.151660 0.000000 9.154792 4.707017 7.373789 3.454000 9.958449 8.795600 5.895589 5.085984 7.114637 6.451212 12.461735 10.086504 11.181317 11.377511 12.347513 3.915297 2.173235 13.848389 3.437283 1.095658 2.179667 6.031290 4.549797 8.020060 6.981746 9.308837 11.281568 11.637773 13.282270 5.010716 2.492138 14.317055 13.901306 14.554668 4.345957 0.000000 10.444149 5.441598 8.311011 3.951239 10.715095 9.810786 6.294811 6.297894 7.681915 7.680455 12.865425 10.527134 12.021304 11.657374 13.010183 3.443162 3.443352 14.113078 2.182608 2.182551 1.095526 6.042757 6.046566 8.406933 8.427630 9.631293 12.323565 11.697818 14.008657 4.342241 4.342011 14.585705 13.975639 14.901948 2.515027 2.514903 0.000000 0.9103268 0.1126136 0.1019106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10259 LenP2D= 32745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.64D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.489834387848 -845.603953388263 -0.114119000415 -845.713188826408 -0.109235438145 -844.626456677820 1.086732148588 -845.684611859662 -1.058155181842 -845.809129370656 -0.124517510994 -845.813844471478 -0.004715100823 -845.814441634793 -0.000597163315 -845.814542862563 -0.000101227770 -845.814552375638 -0.000009513075 -845.814456139520 0.000096236118 -845.814462228451 -0.000006088931 -845.814459802999 0.000002425452 -845.814462662707 -0.000002859708 -845.814462750025 -0.000000087318 -845.814462751122 -0.000000001097 -845.814462751271 -0.000000000149 -845.814462751311 -0.000000000040 -845.814462751 18 8.424282139187e+02 -4.795824432214e+03 1.692773607255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.86313005e-02 1.23146220e+00 7.90857207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015059034 -0.065729567 -0.042440376 -0.010358592 0.003674351 0.002261892 0.009273427 -0.004019459 0.000281329 0.009857249 -0.002452319 -0.001996898 -0.005038361 -0.003130639 -0.005130404 -0.013864181 0.055216201 0.036124343 0.000443601 0.006519192 0.000792571 -0.001296842 -0.007415028 -0.001959580 0.004988916 0.009164532 0.000305426 -0.001033899 -0.010670724 -0.001130937 0.003627349 0.005332870 0.004084736 -0.009688671 0.001591006 0.006308626 0.004431082 -0.005561120 -0.009000206 0.000434521 0.001268185 0.003511125 0.001327011 -0.002344713 -0.003521179 0.003009073 0.005336200 0.002484647 -0.000903624 -0.006205154 -0.003202467 0.009681505 0.007188721 0.004408082 -0.001867428 0.007186554 0.007615656 -0.007776182 -0.004682400 -0.005645400 -0.010286253 0.002691880 0.002156853 -0.002071385 0.003650612 -0.000685144 -0.003101672 -0.002105975 0.001656724 0.002042547 0.001648941 -0.000557847 0.001838661 -0.001306518 -0.000089416 -0.002303199 -0.000337519 0.000745109 -0.001435752 -0.001196906 -0.000974895 0.000599307 0.002911334 0.004528881 0.004859706 0.001188988 -0.002494868 0.003922389 0.001205567 0.002396260 0.001563358 -0.002409357 -0.003306867 0.001981618 0.001945059 -0.003270826 -0.002326148 0.001190103 0.003160176 0.003865547 -0.001905013 0.000533207 -0.001111129 0.002925775 0.003661542 -0.003538439 -0.001629653 -0.002613549 -0.004804143 0.001265996 0.001003674 0.065729567 0.010767059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.826899756010 -845.827943135239 -0.001043379229 -845.827924672339 0.000018462900 -845.827948956820 -0.000024284481 -845.828081316643 -0.000132359823 -845.828083103517 -0.000001786875 -845.828082836894 0.000000266623 -845.828085745588 -0.000002908693 -845.828086249498 -0.000000503911 -845.828086259657 -0.000000010159 -845.828086260112 -0.000000000456 -845.828086260132 -0.000000000020 -845.828086260173 -0.000000000041 -845.828086260 13 8.413795521918e+02 -4.750891316575e+03 1.670911000829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745938 -9.984043 -9.929787 -9.928459 -9.925283 -9.921007 -9.918940 -9.918295 -9.916808 -9.914881 -9.913851 -9.913606 -9.913519 -9.913331 -9.912958 -9.912878 -9.912564 -9.912264 -9.911297 -9.910499 -9.900301 -0.939199 -0.797901 -0.787743 -0.777008 -0.722626 -0.710394 -0.687629 -0.682420 -0.679293 -0.667766 -0.637090 -0.588910 -0.567772 -0.555211 -0.551319 -0.539226 -0.528957 -0.505028 -0.482871 -0.463568 -0.436465 -0.425389 -0.423687 -0.416293 -0.399580 -0.398433 -0.396579 -0.385327 -0.385028 -0.380251 -0.378976 -0.376828 -0.362828 -0.352584 -0.346548 -0.341786 -0.333198 -0.325071 -0.319197 -0.312361 -0.308798 -0.306823 -0.299889 -0.296205 -0.255418 -0.237473 -0.233929 -0.233305 -0.225982 -0.212141 -0.197058 -0.101495 -0.062999 -0.050364 -0.044839 -0.040480 -0.026796 0.012539 0.076068 0.084840 0.088055 0.093935 0.095376 0.097509 0.112697 0.124378 0.126353 0.130856 0.136303 0.138833 0.144700 0.146861 0.152199 0.156937 0.162105 0.170820 0.172772 0.179065 0.184029 0.190525 0.194759 0.205633 0.207487 0.211483 0.214052 0.229572 0.240440 0.242675 0.245015 0.250625 0.257207 0.259194 0.272255 0.276031 0.283321 0.291966 0.295932 0.302966 0.311787 0.320084 0.323391 0.329946 0.333429 0.339402 0.340992 0.346262 0.353101 0.357614 0.359587 0.361935 0.367778 0.369435 0.376674 0.378975 0.381969 0.385911 0.387108 0.390906 0.399703 0.405405 0.408032 0.409543 0.418716 0.422851 0.427744 0.430629 0.434423 0.440002 0.449069 0.456025 0.457800 0.474053 0.475463 0.485394 0.492723 0.504206 0.514463 0.518588 0.529003 0.545065 0.554295 0.558548 0.595398 0.603112 0.611455 0.618471 0.622552 0.631247 0.633610 0.644721 0.648048 0.662391 0.667207 0.678017 0.705985 0.723539 0.750415 0.764261 0.789608 0.802916 0.818932 0.835251 0.853101 0.888725 0.894095 0.913634 0.914363 0.924298 0.929256 0.936564 0.957325 0.972946 0.981806 0.995938 1.004647 1.022848 1.034384 1.043107 1.054903 1.060623 1.067792 1.083635 1.097013 1.121797 1.126625 1.162896 1.184548 1.196491 1.220398 1.228034 1.247845 1.262443 1.272500 1.309571 1.363876 1.396469 1.465777 1.477535 1.479301 1.669505 22.257416 22.376844 22.445235 22.514741 22.545263 22.548130 22.565564 22.572142 22.578741 22.614985 22.630997 22.651954 22.672307 22.679420 22.704232 22.710871 22.731932 22.765464 22.780490 22.791452 41.553429 29.117269 15.954992 15.954295 15.956546 15.954199 15.953314 15.953338 15.953968 15.954263 15.954037 15.955614 15.955224 15.953885 15.956286 15.954716 15.954106 15.954687 15.954766 15.954143 15.954669 15.955938 2.595939 1.493219 1.501771 1.503039 1.602108 1.564167 1.584425 1.606141 1.630107 1.663345 1.531845 1.614498 1.400923 1.480481 1.562866 1.526449 1.485641 1.323814 1.034871 1.191040 1.358852 1.364615 1.324006 1.352486 1.414601 1.315772 1.366836 1.172518 1.234852 1.030667 1.201473 1.191002 1.716563 1.436853 1.276927 1.069661 1.526824 1.057777 1.385209 1.406760 1.390456 1.412130 1.446499 1.456684 1.240831 1.134729 1.144615 1.145160 1.372065 1.340964 2.294449 1.722173 1.462964 1.352226 1.376447 1.427543 1.534233 1.737388 1.606086 1.128963 1.137534 1.221265 1.108470 1.581805 1.693169 1.284741 1.157583 1.102377 1.236977 1.228047 1.293168 1.294724 1.270412 1.286023 1.340964 1.236602 0.991223 1.420673 1.319057 1.371879 1.051594 1.036970 1.124620 1.169503 1.173918 1.450435 1.406641 1.674655 1.400329 1.541766 1.240559 1.264369 1.447180 1.426515 1.560223 1.579438 1.585312 1.456637 1.430786 1.398669 1.497981 1.497025 1.571471 1.506095 1.743251 1.668858 1.637830 1.828311 1.812280 1.715707 1.824186 1.736521 1.532734 1.688266 1.839505 1.777155 1.892415 1.908716 1.800098 1.760057 1.739474 2.091071 1.695109 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0.85915 0.97489 0.87633 1.33976 1.02934 0.99089 0.44709 0.26864 0.31238 1.17439 0.81384 0.75711 0.46205 0.90763 0.92202 0.75932 -0.10717 -0.25582 0.21632 1.17436 0.81387 0.75270 0.46126 0.90048 0.91698 0.78706 -0.07794 -0.25208 0.22317 1.17437 0.81386 0.75459 0.45027 0.90628 0.86609 0.82647 -0.13153 -0.03103 0.03094 1.17435 0.81388 0.75160 0.46263 0.89724 0.83064 0.87943 -0.08105 0.09927 -0.12498 1.17459 0.81368 0.78588 0.40746 0.93163 0.80865 0.73673 0.06796 0.11038 0.16283 1.17437 0.81398 0.74861 0.57070 0.91434 0.93494 0.76783 0.06743 0.17099 0.24543 1.17437 0.81397 0.74852 0.57944 0.92985 0.92119 0.76558 0.12880 0.09202 0.24342 1.17439 0.81392 0.75191 0.57527 0.93256 0.92778 0.74782 0.11827 0.10510 0.23503 1.17440 0.81396 0.75312 0.57516 0.91612 0.95098 0.73840 0.05506 0.18747 0.21387 1.17446 0.81402 0.76131 0.39816 0.89274 0.79647 0.86871 -0.09909 0.07062 -0.11223 1.17440 0.81394 0.75408 0.56291 0.92675 0.79707 0.88186 0.17032 0.17390 0.10776 1.17440 0.81398 0.75486 0.56098 0.89464 0.81149 0.89756 0.05481 0.18447 0.21599 1.17439 0.81404 0.75097 0.55125 0.89767 0.82377 0.89117 0.06961 0.24348 0.20807 1.17438 0.81403 0.74942 0.56758 0.92001 0.81813 0.87703 0.18250 0.16320 0.09296 1.17439 0.81401 0.75158 0.55997 0.93274 0.85446 0.82412 0.11579 0.17756 0.18750 1.17439 0.81401 0.75165 0.56040 0.91698 0.86455 0.82960 0.04458 0.21706 0.21898 1.17419 0.81432 0.72346 0.73233 0.89488 0.91196 0.92629 0.18050 0.21177 0.23618 1.17442 0.81412 0.75471 0.52870 0.91445 0.86689 0.82293 -0.02168 0.17855 0.20343 1.17442 0.81412 0.75481 0.52954 0.92800 0.85928 0.81682 0.07742 0.11695 0.16550 1.17442 0.81416 0.75619 0.53259 0.93734 0.85225 0.81067 0.13335 0.08555 0.14231 0.51620 0.24173 0.51607 0.24269 0.51535 0.21762 0.51100 0.21876 0.51560 0.21882 0.51122 0.21806 0.51616 0.24974 0.51542 0.25128 0.51694 0.24427 0.51658 0.24239 0.50753 0.26002 0.51110 0.26255 0.50635 0.25610 0.51598 0.25675 0.51589 0.25597 0.51566 0.25273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.231023 0.350317 0.300146 0.339692 0.296979 0.000207 -0.408626 -0.397146 -0.382037 -0.378533 0.434843 -0.362995 -0.363191 -0.424425 -0.359248 -0.392125 -0.392209 -0.805889 -0.236514 -0.236860 -0.238838 0.242073 0.241242 0.267028 0.270243 0.265585 0.270721 0.234103 0.233295 0.238791 0.241027 0.232450 0.226348 0.237547 0.227273 0.228135 0.231616 0.00000 -1.69812466e-01 1.24832758e+00 8.45016801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4316 3.1729 2.1478 3.8558 -92.6437 -121.3846 -125.3717 11.3820 2.8749 2.4504 20.4897 -8.2513 -12.2384 11.3820 2.8749 2.4504 18.6572 -22.9639 52.7495 -28.1589 35.4112 18.7574 9.9063 5.1198 34.7210 -23.3925 -10237.4411 -1116.5990 -678.8903 70.1024 117.1818 -96.2703 -282.0073 205.4984 -277.3567 -2164.9418 -2117.3750 -307.7865 71.9776 89.3864 -33.9869 0 -845.8280863 4.133E-9 7.719E-5 15.2335805,-6.1346366,-9.0989439,8.4622654,2.1374169,1.821796 C01 [X(C20H16O1)] -0.1698125 1.2483276 0.8450168 @ -0.000039505 0.000284803 0.000218009 -0.000057534 0.000021818 0.000007205 -0.000027969 0.000081650 0.000040286 0.000058486 -0.000016319 -0.000005823 0.000168344 0.000145639 0.000035938 0.000007831 -0.000527062 -0.000352345 -0.000035875 -0.000023704 -0.000007622 -0.000018593 0.000020061 0.000009050 0.000028296 0.000029579 0.000028276 0.000036350 -0.000013322 0.000001272 0.000026745 0.000018147 0.000029185 -0.000055439 0.000006807 0.000062805 -0.000114464 -0.000034801 -0.000029859 -0.000016741 -0.000006454 -0.000035644 0.000005945 -0.000018766 0.000008415 0.000011818 -0.000046959 -0.000020841 0.000034121 0.000028897 0.000008770 0.000023335 -0.000004874 -0.000005709 -0.000004255 0.000013187 0.000013904 -0.000016621 -0.000010477 -0.000006184 -0.000050149 0.000011262 0.000010546 0.000000271 0.000040383 0.000006372 -0.000025891 -0.000032638 -0.000012620 -0.000002351 0.000018849 0.000008555 -0.000016204 -0.000025560 0.000000559 -0.000013459 0.000015369 -0.000016964 0.000029463 -0.000000542 -0.000010906 0.000008249 0.000008364 0.000031359 0.000026729 0.000008309 -0.000019388 0.000029834 0.000033453 0.000017636 0.000003455 -0.000038050 -0.000024743 0.000003147 0.000018674 -0.000026144 -0.000024695 0.000010699 0.000036252 0.000025404 -0.000017763 -0.000004039 0.000013572 0.000020389 0.000020497 -0.000002219 -0.000023165 -0.000020330 -0.000019431 0.000004116 0.000004270 256.21339999999987 AuxInfo=1/0/N:18,21,19,20,16,17,14,15,12,13,7,8,9,10,11,4,2,5,3,6,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s1s3s5;s2;s2;s3s7;s3s8;;s5;s5;s11s12;s11s13;s4;s4;s11;s16;s17;s19s20;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000217661 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,14,15,12,13,7,8,9,10,11,4,2,5,3,6,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s1s3s5;s2;s2;s3s7;s3s8;;s5;s5;s11s12;s11s13;s4;s4;s11;s16;s17;s19s20;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23088.inp" -scrdir="/scratch/" chk=000217661-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000085 0.133008 0.028523 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.516434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.7727220080 242 568 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:18,21,19,20,16,17,14,15,12,13,7,8,9,10,11,4,2,5,3,6,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s1s3s5;s2;s2;s3s7;s3s8;;s5;s5;s11s12;s11s13;s4;s4;s11;s16;s17;s19s20;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.080778 0.000000 2.401319 2.869419 0.000000 6.536809 1.490358 4.359774 0.000000 2.403236 5.338047 2.610726 6.800580 0.000000 1.274377 4.369669 1.502252 5.859804 1.501065 0.000000 4.816203 1.422823 2.457905 2.536714 4.509607 3.854456 0.000000 4.238868 1.425127 2.457388 2.539270 5.038835 3.811950 2.438536 0.000000 3.659504 2.466803 1.421279 3.833180 3.114884 2.571841 1.408314 2.818011 0.000000 2.855009 2.464091 1.421127 3.830796 3.847339 2.509776 2.814744 1.404506 2.441708 0.000000 5.079753 7.757535 5.333843 9.118306 2.865327 4.364392 6.679234 7.705013 5.386723 6.624699 0.000000 3.661297 5.385135 3.110594 6.746943 1.420090 2.569403 4.415421 5.336705 3.161758 4.367193 2.465009 0.000000 2.855510 6.631945 3.849243 8.101130 1.422190 2.508504 5.782236 6.278184 4.374011 5.014950 2.461805 2.443159 0.000000 4.820207 6.681269 4.508955 7.984075 2.457897 3.854159 5.611482 6.725276 4.419158 5.778802 1.418036 1.411735 2.815056 0.000000 4.240778 7.711435 5.040068 9.146110 2.457533 3.810690 6.728442 7.486767 5.343389 6.277051 1.422841 2.818985 1.405274 2.436139 0.000000 7.559236 2.534884 5.234355 1.422909 7.433846 6.718761 3.034578 3.775033 4.416506 4.954100 9.443733 7.130173 8.766465 8.222979 9.664319 0.000000 7.152226 2.535196 5.236765 1.422954 7.803294 6.687845 3.770982 3.035069 4.955904 4.413996 10.289566 7.915255 9.049010 9.211861 10.191906 2.440965 0.000000 6.560171 9.147592 6.824978 10.460698 4.382758 5.881376 8.012054 9.167961 6.778468 8.121408 1.517455 3.859370 3.851122 2.558282 2.555525 10.673252 11.680684 0.000000 8.905978 3.832411 6.614845 2.466050 8.844367 8.107412 4.420338 4.959278 5.814604 6.232926 10.819953 8.522413 10.173296 9.583998 11.065482 1.410737 2.820201 12.018204 0.000000 8.562945 3.832442 6.616659 2.465790 9.157198 8.081721 4.955021 4.421689 6.234290 5.812554 11.565947 9.189644 10.417824 10.445255 11.529329 2.819682 1.410756 12.921666 2.442420 0.000000 9.357117 4.346072 7.215486 2.855713 9.626731 8.715310 5.224344 5.227399 6.602677 6.601088 11.813138 9.465008 10.932144 10.618888 11.933089 2.449667 2.449996 13.082979 1.414312 1.414346 0.000000 5.762026 2.181863 3.443477 2.751531 5.170827 4.732860 1.095508 3.435056 2.165576 3.909216 7.014653 4.901945 6.388869 5.928461 7.193504 2.767903 4.058123 8.237168 4.058913 5.028410 5.035983 0.000000 4.898436 2.183637 3.443563 2.754051 5.972962 4.673363 3.434926 1.095441 3.913039 2.163850 8.675616 6.308426 7.176425 7.701126 8.420222 4.065815 2.763130 10.144856 5.036086 4.057141 5.039715 4.347255 0.000000 3.990006 3.451587 2.183621 4.703302 2.827872 2.805722 2.167782 3.912154 1.094804 3.437555 4.660960 2.698942 3.951969 3.750624 4.720973 5.079809 5.889591 5.975088 6.451351 7.106755 7.354266 2.481790 5.007407 0.000000 2.542930 3.460193 2.165497 4.717559 4.099304 2.674834 3.909459 2.180223 3.426876 1.094925 6.906586 4.805955 5.100834 6.188416 6.417181 5.908359 5.091899 8.408858 7.127906 6.466836 7.373926 5.003597 2.505482 4.333834 0.000000 3.994192 4.651912 2.820096 5.935579 2.183629 2.804850 3.737920 4.710336 2.689543 3.943292 3.450246 1.094980 3.439687 2.172026 3.913525 6.232394 7.154757 4.729206 7.606636 8.379467 8.583790 4.218857 5.667240 2.432016 4.516963 0.000000 2.538621 6.915981 4.101998 8.392713 2.166157 2.672499 6.194240 6.419510 4.814575 5.101368 3.459160 3.427520 1.095124 3.909872 2.182762 9.194452 9.206532 4.736638 10.587496 10.597910 11.232267 6.873188 7.243095 4.525732 5.028694 4.334917 0.000000 5.774448 7.012277 5.171309 8.203389 3.446864 4.737766 5.919763 7.192264 4.897944 6.390212 2.176379 2.172364 3.911384 1.096464 3.432133 8.265856 9.501933 2.763224 9.572242 10.658452 10.697078 6.106104 8.158061 4.218815 6.875736 2.491940 5.006050 0.000000 4.901674 8.693436 5.982151 10.135968 3.447762 4.676704 7.717820 8.428000 6.327699 7.181051 2.180855 3.915864 2.168687 3.431696 1.096890 10.687279 11.142329 2.756479 12.086417 12.490761 12.930137 8.172950 9.340666 5.692065 7.243585 5.010393 2.513931 4.341048 0.000000 7.435800 2.748904 5.042333 2.182520 6.970197 6.459446 2.762953 4.063648 4.049001 5.029841 8.735562 6.493074 8.308593 7.475783 9.085270 1.095758 3.437017 9.887650 2.170341 3.915062 3.437864 2.284645 4.565439 4.544846 6.046233 5.566309 8.847253 7.421593 10.125436 0.000000 6.681647 2.750100 5.047642 2.182940 7.655435 6.402670 4.059479 2.761747 5.031985 4.046944 10.296553 7.953525 8.827428 9.308517 10.055708 3.437202 1.095669 11.740916 3.915473 2.170090 3.437893 4.555446 2.270933 6.027345 4.551355 7.286774 8.862773 9.710960 10.957981 4.348420 0.000000 7.005416 9.645942 7.330780 10.951840 4.894766 6.369908 8.446558 9.720164 7.212724 8.676853 2.178166 4.539202 4.180961 3.334474 2.833857 11.164416 12.160394 1.105671 12.500041 13.397533 13.560364 8.605407 10.728155 6.326005 8.990832 5.455715 4.939723 3.605300 2.730811 10.385789 12.209848 0.000000 7.203199 9.236199 7.147871 10.466705 4.901644 6.387175 8.065926 9.377854 6.943606 8.442736 2.180658 4.078314 4.640476 2.670179 3.473881 10.537248 11.751529 1.103188 11.837546 12.930869 12.977242 8.189695 10.363775 6.114436 8.820130 4.755656 5.614010 2.416767 3.823894 9.676248 11.910013 1.786947 0.000000 6.875691 9.849155 7.406829 11.196949 4.886105 6.343470 8.796982 9.743537 7.527342 8.624633 2.175393 4.471942 4.229857 3.245363 2.918614 11.467135 12.382360 1.106741 12.825497 13.650393 13.861030 9.107058 10.668446 6.812589 8.790819 5.348807 5.011304 3.457345 2.894572 10.706193 12.391945 1.777877 1.784557 0.000000 9.719614 4.707003 7.370902 3.454365 9.442227 8.837628 5.085663 5.900508 6.453349 7.113627 11.206744 8.983069 10.774464 9.936924 11.569018 2.173500 3.915858 12.316615 1.095700 3.437327 2.179672 4.554896 6.041082 6.968237 8.043190 8.039881 11.265931 9.813803 12.600903 2.492858 5.011169 12.793521 12.044239 13.151660 0.000000 9.154792 4.707018 7.373790 3.454001 9.958449 8.795601 5.895590 5.085984 7.114637 6.451213 12.461735 10.086505 11.181317 11.377512 12.347513 3.915298 2.173235 13.848389 3.437283 1.095659 2.179667 6.031291 4.549797 8.020060 6.981746 9.308838 11.281569 11.637773 13.282270 5.010717 2.492138 14.317055 13.901306 14.554668 4.345957 0.000000 10.444148 5.441598 8.311011 3.951239 10.715095 9.810787 6.294811 6.297894 7.681915 7.680455 12.865425 10.527134 12.021304 11.657374 13.010183 3.443162 3.443352 14.113077 2.182608 2.182550 1.095526 6.042757 6.046566 8.406934 8.427630 9.631294 12.323566 11.697819 14.008657 4.342241 4.342011 14.585705 13.975639 14.901948 2.515027 2.514903 0.000000 C20H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:18,21,19,20,16,17,14,15,12,13,7,8,9,10,11,4,2,5,3,6,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s1s3s5;s2;s2;s3s7;s3s8;;s5;s5;s11s12;s11s13;s4;s4;s11;s16;s17;s19s20;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9103269 0.1126136 0.1019107 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10259 LenP2D= 32745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.64D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.520718654019 -845.623021403520 -0.102302749500 -845.680012908594 -0.056991505075 -844.605693702215 1.074319206380 -845.706257175872 -1.100563473658 -845.804686025394 -0.098428849521 -845.825589565007 -0.020903539614 -845.827690068489 -0.002100503481 -845.827901401677 -0.000211333188 -845.827935472452 -0.000034070775 -845.828095152687 -0.000159680234 -845.828098934466 -0.000003781779 -845.828095949772 0.000002984694 -845.828100904500 -0.000004954729 -845.828101235518 -0.000000331017 -845.828101242394 -0.000000006876 -845.828101242592 -0.000000000199 -845.828101242628 -0.000000000035 -845.828101242606 0.000000000022 -845.828101243 19 8.413794124934e+02 -4.750891163260e+03 1.670910927516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 9.29D+02 1.97D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.81D+02 2.38D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.81D-01 6.35D-02. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.28D-04 1.13D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.23D-08 2.57D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.55D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.44D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.496 -2.628 217.598 10.414 -1.286 105.363 653.213 -18.993 505.899 30.362 -0.673 180.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3612.300S 2017-11-30T09:10:03.000+01:00 -18.74594 -9.98404 -9.92978 -9.92847 -9.92528 -9.92100 -9.91895 -9.91830 -9.91681 -9.91488 -9.91386 -9.91361 -9.91352 -9.91333 -9.91296 -9.91287 -9.91257 -9.91227 -9.91130 -9.91050 -9.90030 -0.93920 -0.79790 -0.78775 -0.77701 -0.72263 -0.71039 -0.68763 -0.68242 -0.67929 -0.66777 -0.63709 -0.58891 -0.56777 -0.55521 -0.55132 -0.53923 -0.52896 -0.50503 -0.48287 -0.46357 -0.43647 -0.42539 -0.42369 -0.41629 -0.39958 -0.39843 -0.39658 -0.38533 -0.38503 -0.38025 -0.37898 -0.37683 -0.36283 -0.35259 -0.34655 -0.34179 -0.33320 -0.32508 -0.31920 -0.31236 -0.30880 -0.30683 -0.29989 -0.29621 -0.25541 -0.23747 -0.23392 -0.23330 -0.22598 -0.21214 -0.19706 -0.10149 -0.06300 -0.05036 -0.04484 -0.04048 -0.02679 0.01254 0.07607 0.08482 0.08804 0.09392 0.09537 0.09751 0.11270 0.12438 0.12636 0.13086 0.13630 0.13884 0.14469 0.14686 0.15220 0.15693 0.16210 0.17083 0.17278 0.17906 0.18403 0.19053 0.19476 0.20563 0.20749 0.21150 0.21406 0.22957 0.24042 0.24265 0.24502 0.25060 0.25719 0.25919 0.27222 0.27601 0.28330 0.29192 0.29594 0.30298 0.31174 0.32010 0.32341 0.32996 0.33343 0.33940 0.34100 0.34625 0.35310 0.35760 0.35958 0.36193 0.36778 0.36943 0.37666 0.37895 0.38196 0.38586 0.38709 0.39090 0.39968 0.40541 0.40799 0.40956 0.41868 0.42284 0.42773 0.43061 0.43442 0.43999 0.44909 0.45603 0.45779 0.47404 0.47546 0.48540 0.49272 0.50421 0.51447 0.51858 0.52899 0.54505 0.55430 0.55854 0.59541 0.60312 0.61145 0.61848 0.62255 0.63126 0.63361 0.64473 0.64806 0.66242 0.66720 0.67804 0.70598 0.72355 0.75042 0.76423 0.78963 0.80293 0.81895 0.83524 0.85309 0.88871 0.89409 0.91365 0.91433 0.92430 0.92924 0.93656 0.95732 0.97295 0.98179 0.99591 1.00464 1.02285 1.03437 1.04310 1.05491 1.06062 1.06778 1.08359 1.09696 1.12173 1.12662 1.16291 1.18455 1.19648 1.22041 1.22802 1.24783 1.26245 1.27251 1.30958 1.36385 1.39649 1.46578 1.47754 1.47932 1.66948 22.25741 22.37684 22.44523 22.51474 22.54526 22.54813 22.56556 22.57214 22.57874 22.61498 22.63100 22.65195 22.67230 22.67942 22.70423 22.71087 22.73193 22.76546 22.78049 22.79145 41.55343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.230981 0.350416 0.300230 0.339653 0.296935 0.000135 -0.408619 -0.397273 -0.382162 -0.378489 0.434696 -0.363032 -0.363006 -0.424338 -0.359269 -0.392165 -0.392170 -0.805867 -0.236499 -0.236891 -0.238855 0.242078 0.241280 0.267050 0.270213 0.265609 0.270675 0.234064 0.233339 0.238797 0.241026 0.232459 0.226352 0.237552 0.227279 0.228152 0.231627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.230981 0.350416 0.300230 0.339653 0.296935 0.000135 -0.166541 -0.155993 -0.115111 -0.108276 0.434696 -0.097424 -0.092332 -0.190273 -0.125930 -0.153367 -0.151144 -0.109505 -0.009221 -0.008739 -0.007228 0.00000 1.67378854e-01 -1.50769052e+00 -3.91909235e-03 4.03495883e+02 -2.62798055e+00 2.17598423e+02 1.04140376e+01 -1.28594693e+00 1.05362585e+02 -9.4242 -0.0009 -0.0006 0.0002 1.4244 7.1722 24.7165 27.1987 39.6041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5661 26.9712 39.5986 48.1873 71.2796 85.0355 101.2510 129.3257 166.5768 197.8917 221.4399 260.3264 304.6202 318.3368 343.6041 389.2103 402.7971 406.1263 412.7435 424.1552 472.7976 490.0466 526.1514 564.9308 597.6237 613.6540 631.8781 636.6794 659.0893 683.0233 700.9335 732.8463 747.1969 754.0524 781.1386 793.3804 840.1903 849.2857 849.7626 858.8903 865.8094 916.7307 923.5000 967.1537 974.7978 978.0525 984.5376 986.3950 989.4420 991.7711 995.8521 996.1536 1014.1182 1018.4317 1040.6760 1047.0757 1085.8530 1122.3203 1125.8623 1152.2502 1174.5120 1189.7404 1192.9372 1205.3580 1224.2240 1286.7525 1291.1303 1304.9116 1309.2907 1315.6547 1356.0480 1368.7717 1376.4440 1397.2098 1409.5284 1415.1866 1437.8800 1468.2682 1472.4460 1475.2384 1500.6788 1511.6195 1523.8152 1560.5034 1578.0042 1587.7628 1612.0915 1615.5348 1620.1687 2978.5201 3057.4686 3088.2369 3124.0628 3125.0856 3125.8070 3129.3332 3133.7761 3136.2330 3143.3095 3151.1084 3151.8127 3156.5703 3158.7833 3162.3041 3167.0585 1.0438 4.0263 4.9211 4.0448 4.7586 4.2058 4.6608 5.3211 5.0690 5.2593 5.9617 4.6359 4.6967 6.1530 3.1105 4.2968 2.8423 2.8494 3.3186 4.5206 3.5412 3.4313 4.4335 3.1340 5.8461 6.5640 6.7326 6.9073 5.8838 3.5192 1.7581 3.3149 5.6915 2.0501 2.3534 5.1238 1.5272 1.2858 1.2903 1.3044 1.7039 3.7740 1.6707 1.3939 1.4438 1.3256 1.6441 1.4933 2.5265 1.5117 1.3224 6.0306 2.9332 2.6072 1.9000 1.5791 1.6201 1.3630 1.3456 3.2011 1.0528 1.1123 1.1255 1.1736 2.9331 2.7949 3.4495 1.4226 1.3691 1.3861 2.9169 4.5309 8.8056 1.2468 3.6012 4.0506 2.3845 1.0531 1.1197 2.1373 2.6782 2.8837 8.1255 6.2552 6.4410 6.3942 6.0129 6.2264 6.3621 1.0375 1.0969 1.0991 1.0887 1.0847 1.0886 1.0876 1.0875 1.0882 1.0917 1.0961 1.0957 1.0951 1.0958 1.0966 1.1016 0.0004 0.0017 0.0045 0.0055 0.0142 0.0179 0.0282 0.0524 0.0829 0.1213 0.1722 0.1851 0.2568 0.3674 0.2164 0.3835 0.2717 0.2769 0.3331 0.4792 0.4664 0.4855 0.7231 0.5893 1.2302 1.4563 1.5838 1.6497 1.5059 0.9673 0.5089 1.0489 1.8722 0.6868 0.8461 1.9002 0.6352 0.5464 0.5490 0.5669 0.7525 1.8687 0.8395 0.7682 0.8083 0.7471 0.9390 0.8561 1.4573 0.8761 0.7727 3.5258 1.7774 1.5933 1.2124 1.0200 1.1255 1.0115 1.0049 2.5041 0.8557 0.9277 0.9437 1.0046 2.5900 2.7265 3.3880 1.4272 1.3828 1.4136 3.1603 5.0014 9.8294 1.4341 4.2155 4.7796 2.9047 1.3376 1.4302 2.7406 3.5536 3.8823 11.1164 8.9747 9.4498 9.4975 9.2069 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